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Common name


heptenophos

Formula


C9H12ClO4P

CAS


23560-59-0

IUPAC name


7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate

SMILES


COP(=O)(OC)OC1=C(C2C=CCC12)Cl

INCHI


InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3

Physicochemical Properties

Molecular weight:

250.616

Molar refractivity:

58.324

Num. bonds:

16

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

46.06

Lipophilicity

ALogP:

0.685

MLogP:

1.79

XLogP:

0.769

Water Solubility

CLogS:

-1.495

Geometric

PPSA-1:

487.754

PNSA-1:

199.732

RPCS:

8.925

RNCS:

6.295

THSA:

553.247

TPSA:

134.239

RHSA:

0.805

RPSA:

0.195

Electrostatic

RPCG:

0.336

RNCG:

0.21

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

54.57
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.813

QEI:

0.813

Gau:

5.895